(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid

C13H11NO2 — CID 146658438

IUPAC(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
SMILESN#Cc1ccc2c(c1)/C(=C/C(=O)O)CCC2
InChIInChI=1S/C13H11NO2/c14-8-9-4-5-10-2-1-3-11(7-13(15)16)12(10)6-9/h4-7H,1-3H2,(H,15,16)/b11-7+
InChIKeyPRHQNHYVXBCLNW-YRNVUSSQSA-N
MW213.24 g/mol
LogP2.36
Rot. Bonds1

About (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid

(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid (PubChem CID 146658438) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
PubChem CID146658438
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
SMILESN#Cc1ccc2c(c1)/C(=C/C(=O)O)CCC2
InChIInChI=1S/C13H11NO2/c14-8-9-4-5-10-2-1-3-11(7-13(15)16)12(10)6-9/h4-7H,1-3H2,(H,15,16)/b11-7+
InChIKeyPRHQNHYVXBCLNW-YRNVUSSQSA-N
XLogP2.36
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8E)-8-(1H-imidazol-5-ylmethylidene)-6,7-dihydro-5H-naphthalene-2-carbonitrile
CID 6540044
14-cyano-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
CID 12525900
methyl (2E)-2-(7-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetate
CID 82543772
8-(5-cyano-2-fluorophenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58407554
2-(7-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)-N-phenylacetamide
CID 54411867
5-cyano-2-cyclobutylbenzoic acid
CID 118469335
(1E)-1-(3,4-dihydro-2H-naphthalen-1-ylidene)propan-2-one
CID 142003176
(2Z)-N-cyclopropyl-2-(7-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)acetamide
CID 23293620
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
(6-cyano-2-methyl-3H-inden-1-yl) acetate
CID 70629462
8-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 57278272
5-hydroxy-5-methyl-7,8-dihydro-6H-naphthalene-2-carbonitrile
CID 102408738

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid (CID 146658438) is (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid is N#Cc1ccc2c(c1)/C(=C/C(=O)O)CCC2.
What is the InChIKey of (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The InChIKey is PRHQNHYVXBCLNW-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H11NO2/c14-8-9-4-5-10-2-1-3-11(7-13(15)16)12(10)6-9/h4-7H,1-3H2,(H,15,16)/b11-7+.
What are the key properties of (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
(2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid has a molecular weight of 213.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(7-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid is sourced from PubChem (CID 146658438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).